GENERAL INFO

Title: 000149103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 1 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1275.39667068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1696 -1.0154 0.0009 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9391 -101.2005 -110.7800 -12.7862 0.0035 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1275.39670918 Eh
Zero-point correction 0.155425 Eh
Thermal correction to Energy 0.169410 Eh
Thermal correction to Enthalpy 0.170354 Eh
Thermal correction to Gibbs Free Energy 0.113407 Eh
Sum of electronic and zero-point Energies -1275.241284 Eh
Sum of electronic and thermal Energies -1275.227300 Eh
Sum of electronic and thermal Enthalpies -1275.226355 Eh
Sum of electronic and thermal Free Energies -1275.283302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1944 -0.9075 0.0009 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5540 -100.6241 -110.7807 -12.1728 0.0042 0.0008

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